ABINIT Discussion Forums

Hi, Dear users and developers, I want to calculate the COHESION ENERGY for the Zr atom and then compareit with that in bibliography, the equation is: Ecoh (Zr) = Etotal (Zr isolated atom) - Etotal (Zr cristal] My question is: how will do with the "acell" and "natom" parameters in...

Hello to all,
I would like to know how to read *.DEN files? if there is a software that reads these files, please, send me their address to download it.
Best regards.

Good morning, I do calculations on IBM Platform HPC 4.1.1.1 with OS RHEL 6.4 and PMPI module, with Linux RedHat 6.4 OS. I have a question about the true number of cores that contribute in the calculation. Well, I launched a calculating ABINIT and I put in the file script.sh : #BSUB -n 70 , #BSUB -R ...

Good morning , I do calculations on IBM Platform HPC 4.1.1.1 with OS RHEL 6.4 and PMPI module, with Linux RedHat 6.4 OS. I have a question about the true number of cores that contribute in the calculation. Well, I launched a calculating ABINIT and I put in the file script.sh : #BSUB -n 70 , #BSUB -R...

Hello to all, I have a question about the site energy for a bicrystal of pure metal: Well, the excess energy of the site (i) in alloy ΔE(Site i)= ΔEi(Exc (B))- ΔEi(Exc (A)), where : the site excess energy i in a pure metal (A): ΔEi(Exc (A)) is defined as the difference between the energy of a site (...

Thank you Mr. POUILLON for these Clarifications.
Best regards

Hi,
Dear users and developers, I have two questions :
1- is there a difference between Linux Ubunto and Redhat about the configuration of the ABINIT?
2- How to configure ABINIT 7.10.4 on Linux Redhat?
Thank you for your valuable guidance
Sincerely.